mirror of https://gitlab.com/QEF/q-e.git
127 lines
4.9 KiB
Plaintext
127 lines
4.9 KiB
Plaintext
Dynamical matrix file
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1 1 2 7.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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1 'Al ' 24590.765652728711
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1 1 0.0000000000 0.0000000000 0.0000000000
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Dynamical Matrix in cartesian axes
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q = ( 0.250000000 0.250000000 0.000000000 )
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1 1
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0.04502143 0.00000000 0.02426045 0.00000000 0.00000000 0.00000000
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0.02426045 0.00000000 0.04502143 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.02519588 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.250000000 -0.250000000 0.000000000 )
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1 1
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0.04502143 0.00000000 -0.02426045 0.00000000 0.00000000 0.00000000
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-0.02426045 0.00000000 0.04502143 0.00000000 -0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.02519588 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.250000000 -0.250000000 0.000000000 )
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1 1
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0.04502143 0.00000000 0.02426045 0.00000000 0.00000000 0.00000000
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0.02426045 0.00000000 0.04502143 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000 0.00000000 0.02519588 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.250000000 0.250000000 0.000000000 )
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1 1
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0.04502143 0.00000000 -0.02426045 0.00000000 0.00000000 0.00000000
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-0.02426045 0.00000000 0.04502143 0.00000000 -0.00000000 0.00000000
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0.00000000 0.00000000 -0.00000000 0.00000000 0.02519588 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.250000000 0.000000000 0.250000000 )
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1 1
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0.04502143 0.00000000 0.00000000 0.00000000 0.02426045 0.00000000
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0.00000000 0.00000000 0.02519588 0.00000000 0.00000000 0.00000000
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0.02426045 0.00000000 0.00000000 0.00000000 0.04502143 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.250000000 0.000000000 -0.250000000 )
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1 1
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0.04502143 0.00000000 0.00000000 0.00000000 0.02426045 0.00000000
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0.00000000 0.00000000 0.02519588 0.00000000 0.00000000 0.00000000
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0.02426045 0.00000000 0.00000000 0.00000000 0.04502143 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.250000000 0.000000000 -0.250000000 )
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1 1
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0.04502143 0.00000000 0.00000000 0.00000000 -0.02426045 0.00000000
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0.00000000 0.00000000 0.02519588 0.00000000 -0.00000000 0.00000000
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-0.02426045 0.00000000 -0.00000000 0.00000000 0.04502143 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( -0.250000000 0.000000000 0.250000000 )
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1 1
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0.04502143 0.00000000 0.00000000 0.00000000 -0.02426045 0.00000000
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0.00000000 0.00000000 0.02519588 0.00000000 -0.00000000 0.00000000
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-0.02426045 0.00000000 -0.00000000 0.00000000 0.04502143 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.000000000 -0.250000000 -0.250000000 )
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1 1
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0.02519588 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.04502143 0.00000000 0.02426045 0.00000000
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0.00000000 0.00000000 0.02426045 0.00000000 0.04502143 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.000000000 -0.250000000 0.250000000 )
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1 1
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0.02519588 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
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0.00000000 0.00000000 0.04502143 0.00000000 -0.02426045 0.00000000
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0.00000000 0.00000000 -0.02426045 0.00000000 0.04502143 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.000000000 0.250000000 -0.250000000 )
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1 1
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0.02519588 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
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0.00000000 0.00000000 0.04502143 0.00000000 -0.02426045 0.00000000
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0.00000000 0.00000000 -0.02426045 0.00000000 0.04502143 0.00000000
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Dynamical Matrix in cartesian axes
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q = ( 0.000000000 0.250000000 0.250000000 )
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1 1
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0.02519588 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.04502143 0.00000000 0.02426045 0.00000000
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0.00000000 0.00000000 0.02426045 0.00000000 0.04502143 0.00000000
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Diagonalizing the dynamical matrix
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q = ( 0.250000000 0.250000000 0.000000000 )
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**************************************************************************
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freq ( 1) = 3.022824 [THz] = 100.830568 [cm-1]
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( 0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 )
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freq ( 2) = 3.330073 [THz] = 111.079289 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 )
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freq ( 3) = 5.522031 [THz] = 184.195124 [cm-1]
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( 0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 )
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**************************************************************************
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